4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine

C32H32F3NO3 — CID 155056676

IUPAC4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine
SMILESCCOc1ccc(OC/C=C(\c2ccc(C#CCN3CCOCC3)cc2)c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C32H32F3NO3/c1-3-38-31-15-14-29(23-24(31)2)39-20-16-30(27-10-12-28(13-11-27)32(33,34)35)26-8-6-25(7-9-26)5-4-17-36-18-21-37-22-19-36/h6-16,23H,3,17-22H2,1-2H3/b30-16+
InChIKeyLVUFDZTYTCSMSO-OKCVXOCRSA-N
MW535.61 g/mol
LogP6.61
Rot. Bonds8

About 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine

4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine (PubChem CID 155056676) has the molecular formula C32H32F3NO3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine
PubChem CID155056676
Molecular FormulaC32H32F3NO3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Name4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine
SMILESCCOc1ccc(OC/C=C(\c2ccc(C#CCN3CCOCC3)cc2)c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C32H32F3NO3/c1-3-38-31-15-14-29(23-24(31)2)39-20-16-30(27-10-12-28(13-11-27)32(33,34)35)26-8-6-25(7-9-26)5-4-17-36-18-21-37-22-19-36/h6-16,23H,3,17-22H2,1-2H3/b30-16+
InChIKeyLVUFDZTYTCSMSO-OKCVXOCRSA-N
XLogP6.61
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine?
The IUPAC name of 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine (CID 155056676) is 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine.
What is the SMILES notation for 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine?
The canonical SMILES for 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine is CCOc1ccc(OC/C=C(\c2ccc(C#CCN3CCOCC3)cc2)c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine?
The InChIKey is LVUFDZTYTCSMSO-OKCVXOCRSA-N. The full InChI is InChI=1S/C32H32F3NO3/c1-3-38-31-15-14-29(23-24(31)2)39-20-16-30(27-10-12-28(13-11-27)32(33,34)35)26-8-6-25(7-9-26)5-4-17-36-18-21-37-22-19-36/h6-16,23H,3,17-22H2,1-2H3/b30-16+.
What are the key properties of 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine?
4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine has a molecular weight of 535.61 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine is sourced from PubChem (CID 155056676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).